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- W4319792502 abstract "Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent experiments offered fresh evidence for new yet undetermined crystalline phases near the enigmatic melting minimum region in the pressure-temperature phase diagram of Li. Here, we report on an extensive exploration of the energy landscape of Li using an advanced crystal structure search method combined with a machine learning approach, which greatly expands the scale of structure search, leading to the prediction of four complex Li crystal phases containing up to 192 atoms in the unit cell that are energetically competitive with known Li structures. These findings provide a viable solution to the newly observed yet unidentified crystalline phases of Li, and showcase the predictive power of the global structure search method for discovering complex crystal structures in conjunction with accurate machine-learning potentials." @default.
- W4319792502 created "2023-02-11" @default.
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- W4319792502 date "2023-02-07" @default.
- W4319792502 modified "2023-09-30" @default.
- W4319792502 title "Data-Driven Prediction of Complex Crystal Structures of Dense Lithium" @default.
- W4319792502 doi "https://doi.org/10.48550/arxiv.2302.03843" @default.
- W4319792502 hasPublicationYear "2023" @default.
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